USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 453 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 19 LYS NZ :NH3+ -144:sc= 0.0224 (180deg=0) USER MOD Set 1.2: B 21 GLN : amide:sc= -0.3 K(o=-0.28,f=-1.4) USER MOD Set 2.1: B 14 ASN : amide:sc= -12.2! C(o=-18!,f=-32!) USER MOD Set 2.2: B 17 THR OG1 : rot 166:sc= -5.46! USER MOD Set 3.1: A 19 LYS NZ :NH3+ 157:sc= 0 (180deg=0) USER MOD Set 3.2: A 21 GLN :FLIP amide:sc= -4.22! C(o=-6.3!,f=-4.2!) USER MOD Set 4.1: A 14 ASN : amide:sc= -1.19 K(o=-3.5,f=-5.7!) USER MOD Set 4.2: A 17 THR OG1 : rot -150:sc= -2.34 USER MOD Set 5.1: A 10 CYS SG : rot -110:sc= -9.44! USER MOD Set 5.2: B 10 CYS SG : rot -93:sc= -9.22! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 0:sc= -0.486! USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ -119:sc= 0.0687 (180deg=0) USER MOD Single : B 1 LYS NZ :NH3+ -166:sc=-0.00244 (180deg=-0.251) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 12 TYR OH : rot 15:sc= -0.794 USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 6.722 4.225 -13.666 1.00 0.00 N ATOM 26 CA LEU A 2 7.595 3.770 -12.598 1.00 0.00 C ATOM 27 C LEU A 2 8.916 3.191 -13.076 1.00 0.00 C ATOM 28 O LEU A 2 9.006 2.558 -14.130 1.00 0.00 O ATOM 29 CB LEU A 2 6.920 2.670 -11.837 1.00 0.00 C ATOM 30 CG LEU A 2 5.879 3.079 -10.823 1.00 0.00 C ATOM 31 CD1 LEU A 2 5.301 1.830 -10.229 1.00 0.00 C ATOM 32 CD2 LEU A 2 6.482 3.930 -9.733 1.00 0.00 C ATOM 0 HA LEU A 2 7.797 4.658 -11.998 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.448 2.000 -12.556 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.688 2.094 -11.321 1.00 0.00 H new ATOM 0 HG LEU A 2 5.107 3.672 -11.314 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.544 2.095 -9.491 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.846 1.230 -11.017 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.093 1.256 -9.747 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.707 4.209 -9.018 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.262 3.367 -9.221 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.913 4.831 -10.171 1.00 0.00 H new ATOM 44 N PRO A 3 9.937 3.344 -12.226 1.00 0.00 N ATOM 45 CA PRO A 3 11.274 2.789 -12.438 1.00 0.00 C ATOM 46 C PRO A 3 11.239 1.286 -12.339 1.00 0.00 C ATOM 47 O PRO A 3 10.308 0.710 -11.777 1.00 0.00 O ATOM 48 CB PRO A 3 12.107 3.351 -11.301 1.00 0.00 C ATOM 49 CG PRO A 3 11.265 4.435 -10.736 1.00 0.00 C ATOM 50 CD PRO A 3 9.848 4.026 -10.943 1.00 0.00 C ATOM 0 HA PRO A 3 11.671 3.043 -13.421 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.329 2.588 -10.554 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.063 3.734 -11.659 1.00 0.00 H new ATOM 0 HG2 PRO A 3 11.476 4.577 -9.676 1.00 0.00 H new ATOM 0 HG3 PRO A 3 11.471 5.384 -11.232 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.489 3.368 -10.151 1.00 0.00 H new ATOM 0 HD3 PRO A 3 9.173 4.881 -10.977 1.00 0.00 H new ATOM 58 N PRO A 4 12.244 0.630 -12.888 1.00 0.00 N ATOM 59 CA PRO A 4 12.353 -0.811 -12.880 1.00 0.00 C ATOM 60 C PRO A 4 12.108 -1.442 -11.544 1.00 0.00 C ATOM 61 O PRO A 4 12.476 -0.915 -10.491 1.00 0.00 O ATOM 62 CB PRO A 4 13.741 -1.008 -13.357 1.00 0.00 C ATOM 63 CG PRO A 4 13.877 0.070 -14.324 1.00 0.00 C ATOM 64 CD PRO A 4 13.381 1.219 -13.591 1.00 0.00 C ATOM 0 HA PRO A 4 11.593 -1.293 -13.495 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.467 -0.926 -12.548 1.00 0.00 H new ATOM 0 HB3 PRO A 4 13.882 -1.988 -13.814 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.912 0.205 -14.637 1.00 0.00 H new ATOM 0 HG3 PRO A 4 13.294 -0.118 -15.225 1.00 0.00 H new ATOM 0 HD2 PRO A 4 14.125 1.624 -12.905 1.00 0.00 H new ATOM 0 HD3 PRO A 4 13.081 2.032 -14.252 1.00 0.00 H new ATOM 72 N GLY A 5 11.468 -2.587 -11.624 1.00 0.00 N ATOM 73 CA GLY A 5 11.130 -3.342 -10.455 1.00 0.00 C ATOM 74 C GLY A 5 10.066 -2.695 -9.563 1.00 0.00 C ATOM 75 O GLY A 5 9.568 -3.349 -8.650 1.00 0.00 O ATOM 0 H GLY A 5 11.171 -3.014 -12.502 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.777 -4.326 -10.764 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.033 -3.498 -9.866 1.00 0.00 H new ATOM 79 N TRP A 6 9.712 -1.419 -9.802 1.00 0.00 N ATOM 80 CA TRP A 6 8.721 -0.742 -8.975 1.00 0.00 C ATOM 81 C TRP A 6 7.303 -1.057 -9.399 1.00 0.00 C ATOM 82 O TRP A 6 6.992 -1.126 -10.590 1.00 0.00 O ATOM 83 CB TRP A 6 8.873 0.770 -9.060 1.00 0.00 C ATOM 84 CG TRP A 6 9.834 1.387 -8.130 1.00 0.00 C ATOM 85 CD1 TRP A 6 10.824 2.189 -8.497 1.00 0.00 C ATOM 86 CD2 TRP A 6 9.878 1.320 -6.726 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.555 2.584 -7.430 1.00 0.00 N ATOM 88 CE2 TRP A 6 10.985 2.067 -6.312 1.00 0.00 C ATOM 89 CE3 TRP A 6 9.115 0.696 -5.784 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.324 2.194 -4.986 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.449 0.824 -4.478 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.530 1.552 -4.088 1.00 0.00 C ATOM 0 H TRP A 6 10.098 -0.849 -10.555 1.00 0.00 H new ATOM 0 HA TRP A 6 8.897 -1.102 -7.961 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.170 1.026 -10.077 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.896 1.221 -8.890 1.00 0.00 H new ATOM 0 HD1 TRP A 6 11.021 2.488 -9.516 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.390 3.169 -7.460 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.257 0.108 -6.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.179 2.775 -4.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 8.843 0.337 -3.728 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.764 1.622 -3.036 1.00 0.00 H new ATOM 103 N GLU A 7 6.439 -1.183 -8.408 1.00 0.00 N ATOM 104 CA GLU A 7 5.028 -1.416 -8.642 1.00 0.00 C ATOM 105 C GLU A 7 4.232 -0.777 -7.518 1.00 0.00 C ATOM 106 O GLU A 7 4.455 -1.075 -6.342 1.00 0.00 O ATOM 107 CB GLU A 7 4.695 -2.914 -8.746 1.00 0.00 C ATOM 108 CG GLU A 7 5.799 -3.774 -9.353 1.00 0.00 C ATOM 109 CD GLU A 7 6.056 -5.040 -8.558 1.00 0.00 C ATOM 110 OE1 GLU A 7 5.387 -6.060 -8.831 1.00 0.00 O ATOM 111 OE2 GLU A 7 6.927 -5.012 -7.662 1.00 0.00 O ATOM 0 H GLU A 7 6.696 -1.127 -7.422 1.00 0.00 H new ATOM 0 HA GLU A 7 4.761 -0.966 -9.598 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.467 -3.291 -7.749 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.792 -3.030 -9.345 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.527 -4.040 -10.375 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.719 -3.192 -9.409 1.00 0.00 H new ATOM 118 N LYS A 8 3.317 0.114 -7.879 1.00 0.00 N ATOM 119 CA LYS A 8 2.510 0.804 -6.890 1.00 0.00 C ATOM 120 C LYS A 8 1.452 -0.148 -6.322 1.00 0.00 C ATOM 121 O LYS A 8 0.553 -0.589 -7.041 1.00 0.00 O ATOM 122 CB LYS A 8 1.813 2.040 -7.513 1.00 0.00 C ATOM 123 CG LYS A 8 1.272 3.016 -6.472 1.00 0.00 C ATOM 124 CD LYS A 8 0.418 4.101 -7.112 1.00 0.00 C ATOM 125 CE LYS A 8 -1.048 3.696 -7.180 1.00 0.00 C ATOM 126 NZ LYS A 8 -1.709 4.189 -8.423 1.00 0.00 N ATOM 0 H LYS A 8 3.118 0.373 -8.845 1.00 0.00 H new ATOM 0 HA LYS A 8 3.167 1.141 -6.088 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.521 2.562 -8.157 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.993 1.705 -8.147 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.679 2.472 -5.736 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.103 3.475 -5.936 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.514 5.024 -6.541 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.785 4.308 -8.117 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.126 2.610 -7.135 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.573 4.090 -6.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.705 3.891 -8.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.658 5.227 -8.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.225 3.793 -9.254 1.00 0.00 H new ATOM 140 N ARG A 9 1.569 -0.456 -5.035 1.00 0.00 N ATOM 141 CA ARG A 9 0.627 -1.355 -4.359 1.00 0.00 C ATOM 142 C ARG A 9 -0.152 -0.601 -3.283 1.00 0.00 C ATOM 143 O ARG A 9 0.304 0.436 -2.805 1.00 0.00 O ATOM 144 CB ARG A 9 1.376 -2.535 -3.731 1.00 0.00 C ATOM 145 CG ARG A 9 0.910 -3.893 -4.234 1.00 0.00 C ATOM 146 CD ARG A 9 2.067 -4.713 -4.787 1.00 0.00 C ATOM 147 NE ARG A 9 3.162 -4.805 -3.879 1.00 0.00 N ATOM 148 CZ ARG A 9 3.280 -5.742 -2.964 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.277 -6.561 -2.656 1.00 0.00 N ATOM 150 NH2 ARG A 9 4.422 -5.833 -2.366 1.00 0.00 N ATOM 0 H ARG A 9 2.309 -0.097 -4.432 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.076 -1.736 -5.099 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.441 -2.428 -3.935 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.254 -2.497 -2.649 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.433 -4.439 -3.420 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.157 -3.755 -5.010 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.714 -5.716 -5.026 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.411 -4.265 -5.720 1.00 0.00 H new ATOM 0 HE ARG A 9 3.898 -4.102 -3.943 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.381 -6.473 -3.135 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.404 -7.277 -1.941 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.179 -5.195 -2.612 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.567 -6.543 -1.648 1.00 0.00 H new ATOM 164 N CYS A 10 -1.328 -1.115 -2.903 1.00 0.00 N ATOM 165 CA CYS A 10 -2.137 -0.446 -1.879 1.00 0.00 C ATOM 166 C CYS A 10 -2.854 -1.420 -0.950 1.00 0.00 C ATOM 167 O CYS A 10 -3.765 -2.138 -1.366 1.00 0.00 O ATOM 168 CB CYS A 10 -3.172 0.492 -2.519 1.00 0.00 C ATOM 169 SG CYS A 10 -2.500 1.607 -3.795 1.00 0.00 S ATOM 0 H CYS A 10 -1.733 -1.972 -3.279 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.433 0.130 -1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.964 -0.111 -2.963 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.631 1.094 -1.735 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.496 2.827 -3.347 1.00 0.00 H new ATOM 174 N PHE A 11 -2.464 -1.393 0.328 1.00 0.00 N ATOM 175 CA PHE A 11 -3.096 -2.227 1.345 1.00 0.00 C ATOM 176 C PHE A 11 -3.828 -1.341 2.353 1.00 0.00 C ATOM 177 O PHE A 11 -3.274 -0.354 2.842 1.00 0.00 O ATOM 178 CB PHE A 11 -2.071 -3.107 2.092 1.00 0.00 C ATOM 179 CG PHE A 11 -1.180 -2.342 3.031 1.00 0.00 C ATOM 180 CD1 PHE A 11 -1.614 -2.037 4.311 1.00 0.00 C ATOM 181 CD2 PHE A 11 0.083 -1.938 2.640 1.00 0.00 C ATOM 182 CE1 PHE A 11 -0.799 -1.341 5.184 1.00 0.00 C ATOM 183 CE2 PHE A 11 0.901 -1.240 3.507 1.00 0.00 C ATOM 184 CZ PHE A 11 0.460 -0.941 4.781 1.00 0.00 C ATOM 0 H PHE A 11 -1.712 -0.800 0.680 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.799 -2.888 0.838 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.606 -3.871 2.656 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.451 -3.626 1.361 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.599 -2.346 4.630 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.434 -2.171 1.646 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.146 -1.110 6.180 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.885 -0.928 3.189 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.098 -0.396 5.461 1.00 0.00 H new ATOM 194 N TYR A 12 -5.048 -1.719 2.695 1.00 0.00 N ATOM 195 CA TYR A 12 -5.821 -0.995 3.686 1.00 0.00 C ATOM 196 C TYR A 12 -5.308 -1.399 5.049 1.00 0.00 C ATOM 197 O TYR A 12 -4.972 -2.566 5.250 1.00 0.00 O ATOM 198 CB TYR A 12 -7.313 -1.329 3.586 1.00 0.00 C ATOM 199 CG TYR A 12 -8.045 -0.360 2.685 1.00 0.00 C ATOM 200 CD1 TYR A 12 -8.099 -0.553 1.315 1.00 0.00 C ATOM 201 CD2 TYR A 12 -8.669 0.756 3.198 1.00 0.00 C ATOM 202 CE1 TYR A 12 -8.749 0.325 0.498 1.00 0.00 C ATOM 203 CE2 TYR A 12 -9.336 1.634 2.404 1.00 0.00 C ATOM 204 CZ TYR A 12 -9.379 1.420 1.039 1.00 0.00 C ATOM 205 OH TYR A 12 -10.016 2.310 0.211 1.00 0.00 O ATOM 0 H TYR A 12 -5.525 -2.528 2.298 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.711 0.076 3.519 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.434 -2.343 3.204 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.758 -1.308 4.581 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.616 -1.417 0.884 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.627 0.938 4.262 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.768 0.160 -0.569 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.829 2.492 2.836 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.923 2.016 -0.719 1.00 0.00 H new ATOM 215 N PHE A 13 -5.252 -0.472 5.985 1.00 0.00 N ATOM 216 CA PHE A 13 -4.797 -0.817 7.325 1.00 0.00 C ATOM 217 C PHE A 13 -5.851 -0.437 8.322 1.00 0.00 C ATOM 218 O PHE A 13 -6.184 0.738 8.478 1.00 0.00 O ATOM 219 CB PHE A 13 -3.480 -0.152 7.688 1.00 0.00 C ATOM 220 CG PHE A 13 -2.805 -0.828 8.847 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.077 -1.978 8.642 1.00 0.00 C ATOM 222 CD2 PHE A 13 -2.881 -0.310 10.132 1.00 0.00 C ATOM 223 CE1 PHE A 13 -1.438 -2.606 9.683 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.239 -0.923 11.182 1.00 0.00 C ATOM 225 CZ PHE A 13 -1.512 -2.078 10.960 1.00 0.00 C ATOM 0 H PHE A 13 -5.509 0.506 5.852 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.625 -1.893 7.344 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.816 -0.168 6.823 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.659 0.895 7.934 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.007 -2.393 7.647 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.453 0.588 10.310 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.878 -3.512 9.505 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.302 -0.504 12.176 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.004 -2.566 11.779 1.00 0.00 H new ATOM 235 N ASN A 14 -6.371 -1.440 8.997 1.00 0.00 N ATOM 236 CA ASN A 14 -7.392 -1.216 9.980 1.00 0.00 C ATOM 237 C ASN A 14 -6.722 -1.034 11.320 1.00 0.00 C ATOM 238 O ASN A 14 -6.770 -1.921 12.154 1.00 0.00 O ATOM 239 CB ASN A 14 -8.397 -2.374 10.010 1.00 0.00 C ATOM 240 CG ASN A 14 -9.727 -1.990 10.642 1.00 0.00 C ATOM 241 OD1 ASN A 14 -9.938 -0.840 11.026 1.00 0.00 O ATOM 242 ND2 ASN A 14 -10.633 -2.957 10.755 1.00 0.00 N ATOM 0 H ASN A 14 -6.099 -2.416 8.878 1.00 0.00 H new ATOM 0 HA ASN A 14 -7.959 -0.320 9.728 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.572 -2.723 8.992 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.965 -3.208 10.563 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -11.542 -2.758 11.173 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.419 -3.898 10.424 1.00 0.00 H new ATOM 249 N ARG A 15 -6.045 0.104 11.481 1.00 0.00 N ATOM 250 CA ARG A 15 -5.286 0.403 12.700 1.00 0.00 C ATOM 251 C ARG A 15 -6.006 -0.016 13.987 1.00 0.00 C ATOM 252 O ARG A 15 -5.336 -0.275 14.990 1.00 0.00 O ATOM 253 CB ARG A 15 -4.836 1.875 12.744 1.00 0.00 C ATOM 254 CG ARG A 15 -5.084 2.578 14.071 1.00 0.00 C ATOM 255 CD ARG A 15 -4.358 3.920 14.140 1.00 0.00 C ATOM 256 NE ARG A 15 -4.732 4.815 13.042 1.00 0.00 N ATOM 257 CZ ARG A 15 -4.057 4.923 11.891 1.00 0.00 C ATOM 258 NH1 ARG A 15 -2.967 4.189 11.669 1.00 0.00 N ATOM 259 NH2 ARG A 15 -4.475 5.771 10.957 1.00 0.00 N ATOM 0 H ARG A 15 -6.006 0.841 10.777 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.389 -0.215 12.652 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.771 1.922 12.517 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.354 2.422 11.956 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.154 2.735 14.206 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.750 1.940 14.889 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.582 4.403 15.091 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.282 3.749 14.115 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.562 5.395 13.163 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.638 3.536 12.380 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.461 4.280 10.788 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.308 6.337 11.118 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.963 5.856 10.079 1.00 0.00 H new ATOM 273 N ILE A 16 -7.344 -0.158 13.976 1.00 0.00 N ATOM 274 CA ILE A 16 -8.031 -0.615 15.124 1.00 0.00 C ATOM 275 C ILE A 16 -7.582 -2.021 15.421 1.00 0.00 C ATOM 276 O ILE A 16 -7.198 -2.373 16.538 1.00 0.00 O ATOM 277 CB ILE A 16 -9.503 -0.643 14.858 1.00 0.00 C ATOM 278 CG1 ILE A 16 -10.087 0.765 14.853 1.00 0.00 C ATOM 279 CG2 ILE A 16 -10.110 -1.505 15.914 1.00 0.00 C ATOM 280 CD1 ILE A 16 -9.111 1.916 15.038 1.00 0.00 C ATOM 0 H ILE A 16 -7.939 0.045 13.173 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.820 0.050 15.961 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.720 -1.051 13.871 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -10.609 0.912 13.908 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -10.835 0.825 15.643 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.188 -1.559 15.765 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -9.685 -2.507 15.854 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.900 -1.080 16.896 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -9.654 2.861 15.015 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.604 1.812 15.997 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.374 1.901 14.235 1.00 0.00 H new ATOM 292 N THR A 17 -7.641 -2.800 14.362 1.00 0.00 N ATOM 293 CA THR A 17 -7.262 -4.177 14.371 1.00 0.00 C ATOM 294 C THR A 17 -5.914 -4.346 13.714 1.00 0.00 C ATOM 295 O THR A 17 -5.541 -5.445 13.298 1.00 0.00 O ATOM 296 CB THR A 17 -8.360 -4.946 13.676 1.00 0.00 C ATOM 297 OG1 THR A 17 -8.288 -4.791 12.270 1.00 0.00 O ATOM 298 CG2 THR A 17 -9.690 -4.449 14.168 1.00 0.00 C ATOM 0 H THR A 17 -7.964 -2.474 13.451 1.00 0.00 H new ATOM 0 HA THR A 17 -7.150 -4.562 15.385 1.00 0.00 H new ATOM 0 HB THR A 17 -8.241 -6.005 13.905 1.00 0.00 H new ATOM 0 HG1 THR A 17 -9.187 -4.859 11.887 1.00 0.00 H new ATOM 0 HG21 THR A 17 -10.490 -4.998 13.672 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.759 -4.601 15.245 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.787 -3.387 13.945 1.00 0.00 H new ATOM 306 N GLY A 18 -5.233 -3.194 13.573 1.00 0.00 N ATOM 307 CA GLY A 18 -3.959 -3.104 12.872 1.00 0.00 C ATOM 308 C GLY A 18 -3.905 -4.049 11.686 1.00 0.00 C ATOM 309 O GLY A 18 -2.841 -4.510 11.272 1.00 0.00 O ATOM 0 H GLY A 18 -5.560 -2.303 13.946 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.803 -2.081 12.530 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.147 -3.337 13.561 1.00 0.00 H new ATOM 313 N LYS A 19 -5.095 -4.348 11.171 1.00 0.00 N ATOM 314 CA LYS A 19 -5.284 -5.244 10.053 1.00 0.00 C ATOM 315 C LYS A 19 -4.771 -4.682 8.752 1.00 0.00 C ATOM 316 O LYS A 19 -4.639 -3.474 8.589 1.00 0.00 O ATOM 317 CB LYS A 19 -6.754 -5.515 9.872 1.00 0.00 C ATOM 318 CG LYS A 19 -7.212 -6.790 10.507 1.00 0.00 C ATOM 319 CD LYS A 19 -8.680 -7.066 10.215 1.00 0.00 C ATOM 320 CE LYS A 19 -8.867 -8.384 9.479 1.00 0.00 C ATOM 321 NZ LYS A 19 -10.177 -8.445 8.771 1.00 0.00 N ATOM 0 H LYS A 19 -5.967 -3.962 11.533 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.722 -6.148 10.286 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.322 -4.685 10.293 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.980 -5.548 8.806 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.606 -7.618 10.140 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.059 -6.736 11.585 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.239 -7.088 11.150 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.092 -6.253 9.617 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.059 -8.516 8.759 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.799 -9.209 10.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.121 -9.136 7.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.920 -8.734 9.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.406 -7.507 8.384 1.00 0.00 H new ATOM 335 N ARG A 20 -4.533 -5.582 7.815 1.00 0.00 N ATOM 336 CA ARG A 20 -4.094 -5.204 6.494 1.00 0.00 C ATOM 337 C ARG A 20 -4.687 -6.081 5.423 1.00 0.00 C ATOM 338 O ARG A 20 -4.736 -7.308 5.538 1.00 0.00 O ATOM 339 CB ARG A 20 -2.593 -5.220 6.369 1.00 0.00 C ATOM 340 CG ARG A 20 -1.971 -6.611 6.392 1.00 0.00 C ATOM 341 CD ARG A 20 -1.065 -6.836 5.191 1.00 0.00 C ATOM 342 NE ARG A 20 -0.290 -8.071 5.310 1.00 0.00 N ATOM 343 CZ ARG A 20 0.791 -8.208 6.085 1.00 0.00 C ATOM 344 NH1 ARG A 20 1.240 -7.186 6.811 1.00 0.00 N ATOM 345 NH2 ARG A 20 1.426 -9.375 6.133 1.00 0.00 N ATOM 0 H ARG A 20 -4.639 -6.587 7.952 1.00 0.00 H new ATOM 0 HA ARG A 20 -4.450 -4.184 6.349 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.313 -4.726 5.438 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.167 -4.632 7.182 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.398 -6.740 7.310 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.760 -7.363 6.400 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.669 -6.873 4.284 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.385 -5.990 5.087 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.594 -8.879 4.767 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.758 -6.287 6.779 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.066 -7.302 7.399 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.088 -10.162 5.580 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.251 -9.483 6.723 1.00 0.00 H new ATOM 359 N GLN A 21 -5.132 -5.422 4.377 1.00 0.00 N ATOM 360 CA GLN A 21 -5.727 -6.086 3.246 1.00 0.00 C ATOM 361 C GLN A 21 -5.606 -5.194 2.034 1.00 0.00 C ATOM 362 O GLN A 21 -5.717 -3.985 2.163 1.00 0.00 O ATOM 363 CB GLN A 21 -7.187 -6.362 3.507 1.00 0.00 C ATOM 364 CG GLN A 21 -7.678 -5.809 4.813 1.00 0.00 C ATOM 365 CD GLN A 21 -9.046 -6.301 5.190 1.00 0.00 C ATOM 366 OE1 GLN A 21 -10.031 -5.935 4.403 1.00 0.00 O flip ATOM 367 NE2 GLN A 21 -9.215 -7.007 6.184 1.00 0.00 N flip ATOM 0 H GLN A 21 -5.090 -4.407 4.289 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.211 -7.031 3.077 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.779 -5.937 2.696 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -7.353 -7.439 3.493 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.974 -6.076 5.601 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -7.694 -4.721 4.756 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -8.419 -7.266 6.767 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -10.151 -7.333 6.425 1.00 0.00 H new ATOM 376 N PHE A 22 -5.433 -5.759 0.856 1.00 0.00 N ATOM 377 CA PHE A 22 -5.359 -4.936 -0.351 1.00 0.00 C ATOM 378 C PHE A 22 -6.783 -4.552 -0.793 1.00 0.00 C ATOM 379 O PHE A 22 -7.117 -4.594 -1.979 1.00 0.00 O ATOM 380 CB PHE A 22 -4.670 -5.709 -1.470 1.00 0.00 C ATOM 381 CG PHE A 22 -3.214 -6.000 -1.215 1.00 0.00 C ATOM 382 CD1 PHE A 22 -2.319 -4.976 -0.952 1.00 0.00 C ATOM 383 CD2 PHE A 22 -2.739 -7.301 -1.240 1.00 0.00 C ATOM 384 CE1 PHE A 22 -0.992 -5.242 -0.722 1.00 0.00 C ATOM 385 CE2 PHE A 22 -1.412 -7.570 -1.010 1.00 0.00 C ATOM 386 CZ PHE A 22 -0.542 -6.539 -0.752 1.00 0.00 C ATOM 0 H PHE A 22 -5.342 -6.763 0.701 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.784 -4.035 -0.136 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.196 -6.652 -1.622 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.759 -5.141 -2.396 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.670 -3.955 -0.928 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.421 -8.114 -1.443 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.305 -4.434 -0.518 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.054 -8.589 -1.032 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.502 -6.750 -0.572 1.00 0.00 H new ATOM 396 N GLU A 23 -7.629 -4.252 0.194 1.00 0.00 N ATOM 397 CA GLU A 23 -9.029 -3.946 -0.020 1.00 0.00 C ATOM 398 C GLU A 23 -9.581 -2.946 0.946 1.00 0.00 C ATOM 399 O GLU A 23 -9.144 -2.868 2.085 1.00 0.00 O ATOM 400 CB GLU A 23 -9.818 -5.226 0.227 1.00 0.00 C ATOM 401 CG GLU A 23 -11.006 -5.051 1.177 1.00 0.00 C ATOM 402 CD GLU A 23 -11.805 -6.328 1.371 1.00 0.00 C ATOM 403 OE1 GLU A 23 -12.246 -6.914 0.359 1.00 0.00 O ATOM 404 OE2 GLU A 23 -11.996 -6.739 2.534 1.00 0.00 O ATOM 0 H GLU A 23 -7.349 -4.216 1.174 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.113 -3.542 -1.029 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.182 -5.606 -0.727 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.147 -5.981 0.636 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.642 -4.706 2.145 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.663 -4.273 0.788 1.00 0.00 H new ATOM 411 N ARG A 24 -10.664 -2.325 0.498 1.00 0.00 N ATOM 412 CA ARG A 24 -11.463 -1.463 1.320 1.00 0.00 C ATOM 413 C ARG A 24 -12.569 -2.392 1.827 1.00 0.00 C ATOM 414 O ARG A 24 -13.477 -2.787 1.093 1.00 0.00 O ATOM 415 CB ARG A 24 -11.967 -0.285 0.518 1.00 0.00 C ATOM 416 CG ARG A 24 -12.866 0.624 1.297 1.00 0.00 C ATOM 417 CD ARG A 24 -13.102 1.912 0.537 1.00 0.00 C ATOM 418 NE ARG A 24 -12.231 2.997 0.987 1.00 0.00 N ATOM 419 CZ ARG A 24 -12.545 3.915 1.901 1.00 0.00 C ATOM 420 NH1 ARG A 24 -13.728 3.902 2.485 1.00 0.00 N ATOM 421 NH2 ARG A 24 -11.662 4.852 2.228 1.00 0.00 N ATOM 0 H ARG A 24 -11.006 -2.415 -0.459 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.927 -1.003 2.150 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.115 0.287 0.151 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.504 -0.653 -0.356 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.817 0.128 1.489 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.420 0.843 2.267 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.939 1.737 -0.526 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.143 2.214 0.655 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.304 3.056 0.565 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.411 3.186 2.238 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.960 4.608 3.183 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.746 4.868 1.780 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.900 5.555 2.927 1.00 0.00 H new ATOM 435 N PRO A 25 -12.406 -2.816 3.080 1.00 0.00 N ATOM 436 CA PRO A 25 -13.263 -3.794 3.762 1.00 0.00 C ATOM 437 C PRO A 25 -14.742 -3.501 3.701 1.00 0.00 C ATOM 438 O PRO A 25 -15.190 -2.353 3.707 1.00 0.00 O ATOM 439 CB PRO A 25 -12.735 -3.845 5.172 1.00 0.00 C ATOM 440 CG PRO A 25 -11.366 -3.271 5.092 1.00 0.00 C ATOM 441 CD PRO A 25 -11.305 -2.379 3.909 1.00 0.00 C ATOM 0 HA PRO A 25 -13.209 -4.759 3.258 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -13.365 -3.270 5.850 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.713 -4.868 5.548 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.134 -2.714 6.000 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -10.625 -4.066 5.007 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.411 -1.332 4.193 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.352 -2.473 3.388 1.00 0.00 H new ATOM 449 N SER A 26 -15.472 -4.600 3.624 1.00 0.00 N ATOM 450 CA SER A 26 -16.922 -4.617 3.537 1.00 0.00 C ATOM 451 C SER A 26 -17.547 -3.701 4.519 1.00 0.00 C ATOM 452 O SER A 26 -18.531 -3.015 4.232 1.00 0.00 O ATOM 453 CB SER A 26 -17.419 -6.010 3.793 1.00 0.00 C ATOM 454 OG SER A 26 -18.836 -6.069 3.819 1.00 0.00 O ATOM 0 H SER A 26 -15.060 -5.533 3.620 1.00 0.00 H new ATOM 0 HA SER A 26 -17.197 -4.283 2.536 1.00 0.00 H new ATOM 0 HB2 SER A 26 -17.042 -6.678 3.019 1.00 0.00 H new ATOM 0 HB3 SER A 26 -17.023 -6.368 4.743 1.00 0.00 H new ATOM 0 HG SER A 26 -19.122 -6.991 3.986 1.00 0.00 H new ATOM 460 N ASP A 27 -16.932 -3.692 5.664 1.00 0.00 N ATOM 461 CA ASP A 27 -17.346 -2.846 6.749 1.00 0.00 C ATOM 462 C ASP A 27 -18.637 -3.329 7.424 1.00 0.00 C ATOM 463 O ASP A 27 -18.732 -3.205 8.663 1.00 0.00 O ATOM 464 CB ASP A 27 -17.476 -1.461 6.174 1.00 0.00 C ATOM 465 CG ASP A 27 -18.792 -0.766 6.482 1.00 0.00 C ATOM 466 OD1 ASP A 27 -18.906 -0.170 7.573 1.00 0.00 O ATOM 467 OD2 ASP A 27 -19.705 -0.816 5.631 1.00 0.00 O ATOM 468 OXT ASP A 27 -19.540 -3.822 6.713 1.00 0.00 O ATOM 0 H ASP A 27 -16.122 -4.275 5.875 1.00 0.00 H new ATOM 0 HA ASP A 27 -16.609 -2.865 7.552 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -16.659 -0.847 6.553 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -17.356 -1.519 5.092 1.00 0.00 H new ATOM 474 N LYS B 1 -18.203 1.388 1.555 1.00 0.00 N ATOM 475 CA LYS B 1 -16.834 1.812 1.967 1.00 0.00 C ATOM 476 C LYS B 1 -16.448 1.210 3.314 1.00 0.00 C ATOM 477 O LYS B 1 -17.312 0.778 4.083 1.00 0.00 O ATOM 478 CB LYS B 1 -16.789 3.347 2.052 1.00 0.00 C ATOM 479 CG LYS B 1 -16.673 4.080 0.707 1.00 0.00 C ATOM 480 CD LYS B 1 -16.942 5.568 0.858 1.00 0.00 C ATOM 481 CE LYS B 1 -17.126 6.248 -0.490 1.00 0.00 C ATOM 482 NZ LYS B 1 -16.173 5.736 -1.519 1.00 0.00 N ATOM 0 H1 LYS B 1 -18.149 0.861 0.660 1.00 0.00 H new ATOM 0 H2 LYS B 1 -18.614 0.779 2.291 1.00 0.00 H new ATOM 0 H3 LYS B 1 -18.803 2.228 1.427 1.00 0.00 H new ATOM 0 HA LYS B 1 -16.121 1.454 1.224 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -17.691 3.692 2.558 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -15.943 3.634 2.677 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -15.675 3.930 0.295 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -17.380 3.652 -0.004 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -17.835 5.716 1.465 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -16.114 6.035 1.391 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -18.148 6.093 -0.836 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -16.988 7.323 -0.374 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -16.168 6.377 -2.338 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -15.217 5.686 -1.113 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -16.469 4.787 -1.824 1.00 0.00 H new ATOM 498 N LEU B 2 -15.140 1.142 3.576 1.00 0.00 N ATOM 499 CA LEU B 2 -14.651 0.546 4.802 1.00 0.00 C ATOM 500 C LEU B 2 -14.869 1.388 6.087 1.00 0.00 C ATOM 501 O LEU B 2 -15.123 2.595 6.070 1.00 0.00 O ATOM 502 CB LEU B 2 -13.206 0.041 4.635 1.00 0.00 C ATOM 503 CG LEU B 2 -12.096 0.934 5.121 1.00 0.00 C ATOM 504 CD1 LEU B 2 -10.817 0.587 4.440 1.00 0.00 C ATOM 505 CD2 LEU B 2 -12.396 2.332 4.827 1.00 0.00 C ATOM 0 H LEU B 2 -14.412 1.493 2.954 1.00 0.00 H new ATOM 0 HA LEU B 2 -15.288 -0.321 4.978 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -13.121 -0.913 5.155 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -13.039 -0.157 3.576 1.00 0.00 H new ATOM 0 HG LEU B 2 -12.003 0.790 6.197 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -10.023 1.241 4.801 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -10.559 -0.450 4.656 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -10.931 0.716 3.364 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -11.582 2.962 5.186 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -12.508 2.462 3.751 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -13.323 2.618 5.325 1.00 0.00 H new ATOM 517 N PRO B 3 -14.782 0.653 7.200 1.00 0.00 N ATOM 518 CA PRO B 3 -14.953 1.079 8.617 1.00 0.00 C ATOM 519 C PRO B 3 -13.829 1.893 9.212 1.00 0.00 C ATOM 520 O PRO B 3 -12.752 2.026 8.644 1.00 0.00 O ATOM 521 CB PRO B 3 -14.954 -0.237 9.385 1.00 0.00 C ATOM 522 CG PRO B 3 -15.089 -1.285 8.362 1.00 0.00 C ATOM 523 CD PRO B 3 -14.499 -0.741 7.120 1.00 0.00 C ATOM 0 HA PRO B 3 -15.840 1.710 8.672 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -14.033 -0.360 9.955 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -15.778 -0.275 10.098 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -14.574 -2.195 8.669 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -16.136 -1.547 8.211 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -13.427 -0.931 7.068 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -14.945 -1.191 6.233 1.00 0.00 H new ATOM 531 N PRO B 4 -14.086 2.394 10.428 1.00 0.00 N ATOM 532 CA PRO B 4 -13.138 3.147 11.237 1.00 0.00 C ATOM 533 C PRO B 4 -11.877 2.389 11.486 1.00 0.00 C ATOM 534 O PRO B 4 -11.829 1.163 11.366 1.00 0.00 O ATOM 535 CB PRO B 4 -13.902 3.353 12.503 1.00 0.00 C ATOM 536 CG PRO B 4 -15.270 3.398 12.029 1.00 0.00 C ATOM 537 CD PRO B 4 -15.338 2.242 11.163 1.00 0.00 C ATOM 0 HA PRO B 4 -12.808 4.069 10.759 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -13.743 2.540 13.212 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -13.615 4.276 13.007 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -15.986 3.334 12.848 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -15.483 4.322 11.491 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -15.381 1.307 11.721 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.209 2.264 10.509 1.00 0.00 H new ATOM 545 N GLY B 5 -10.847 3.134 11.799 1.00 0.00 N ATOM 546 CA GLY B 5 -9.566 2.538 12.022 1.00 0.00 C ATOM 547 C GLY B 5 -8.866 2.177 10.719 1.00 0.00 C ATOM 548 O GLY B 5 -7.638 2.215 10.637 1.00 0.00 O ATOM 0 H GLY B 5 -10.875 4.148 11.903 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -8.941 3.227 12.590 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -9.685 1.641 12.629 1.00 0.00 H new ATOM 552 N TRP B 6 -9.659 1.838 9.694 1.00 0.00 N ATOM 553 CA TRP B 6 -9.146 1.480 8.391 1.00 0.00 C ATOM 554 C TRP B 6 -8.681 2.710 7.654 1.00 0.00 C ATOM 555 O TRP B 6 -9.373 3.731 7.636 1.00 0.00 O ATOM 556 CB TRP B 6 -10.245 0.862 7.544 1.00 0.00 C ATOM 557 CG TRP B 6 -10.410 -0.596 7.618 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.543 -1.205 7.947 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.487 -1.605 7.316 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.386 -2.557 7.954 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.112 -2.835 7.567 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.190 -1.598 6.886 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -9.451 -4.042 7.389 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -7.541 -2.782 6.706 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.152 -3.979 6.957 1.00 0.00 C ATOM 0 H TRP B 6 -10.677 1.808 9.759 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.325 0.780 8.546 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -11.191 1.324 7.828 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -10.060 1.129 6.503 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.467 -0.695 8.178 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.099 -3.242 8.205 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.685 -0.664 6.691 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -9.937 -4.987 7.582 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -6.519 -2.775 6.357 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -7.599 -4.895 6.812 1.00 0.00 H new ATOM 576 N GLU B 7 -7.548 2.599 6.999 1.00 0.00 N ATOM 577 CA GLU B 7 -7.043 3.694 6.209 1.00 0.00 C ATOM 578 C GLU B 7 -6.311 3.166 5.004 1.00 0.00 C ATOM 579 O GLU B 7 -5.197 2.645 5.113 1.00 0.00 O ATOM 580 CB GLU B 7 -6.122 4.614 7.001 1.00 0.00 C ATOM 581 CG GLU B 7 -6.709 5.130 8.309 1.00 0.00 C ATOM 582 CD GLU B 7 -7.440 6.450 8.145 1.00 0.00 C ATOM 583 OE1 GLU B 7 -8.494 6.468 7.474 1.00 0.00 O ATOM 584 OE2 GLU B 7 -6.959 7.467 8.689 1.00 0.00 O ATOM 0 H GLU B 7 -6.962 1.764 6.998 1.00 0.00 H new ATOM 0 HA GLU B 7 -7.905 4.284 5.898 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -5.197 4.080 7.219 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -5.857 5.467 6.376 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -7.397 4.386 8.712 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -5.908 5.251 9.038 1.00 0.00 H new ATOM 591 N LYS B 8 -6.950 3.307 3.857 1.00 0.00 N ATOM 592 CA LYS B 8 -6.370 2.852 2.602 1.00 0.00 C ATOM 593 C LYS B 8 -4.914 3.343 2.515 1.00 0.00 C ATOM 594 O LYS B 8 -4.647 4.525 2.746 1.00 0.00 O ATOM 595 CB LYS B 8 -7.161 3.423 1.394 1.00 0.00 C ATOM 596 CG LYS B 8 -6.789 2.770 0.064 1.00 0.00 C ATOM 597 CD LYS B 8 -6.279 3.793 -0.940 1.00 0.00 C ATOM 598 CE LYS B 8 -7.418 4.410 -1.741 1.00 0.00 C ATOM 599 NZ LYS B 8 -7.895 5.691 -1.146 1.00 0.00 N ATOM 0 H LYS B 8 -7.872 3.733 3.766 1.00 0.00 H new ATOM 0 HA LYS B 8 -6.412 1.763 2.572 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -8.228 3.288 1.571 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -6.982 4.496 1.326 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -6.024 2.012 0.232 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -7.660 2.259 -0.347 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -5.735 4.579 -0.415 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -5.573 3.316 -1.619 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -7.086 4.588 -2.764 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -8.247 3.704 -1.793 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -8.670 6.075 -1.724 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -8.237 5.519 -0.179 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -7.112 6.374 -1.120 1.00 0.00 H new ATOM 613 N ARG B 9 -3.982 2.449 2.195 1.00 0.00 N ATOM 614 CA ARG B 9 -2.567 2.823 2.097 1.00 0.00 C ATOM 615 C ARG B 9 -1.973 2.375 0.765 1.00 0.00 C ATOM 616 O ARG B 9 -2.400 1.368 0.209 1.00 0.00 O ATOM 617 CB ARG B 9 -1.778 2.201 3.255 1.00 0.00 C ATOM 618 CG ARG B 9 -0.561 3.010 3.678 1.00 0.00 C ATOM 619 CD ARG B 9 -0.952 4.245 4.477 1.00 0.00 C ATOM 620 NE ARG B 9 -1.849 3.957 5.548 1.00 0.00 N ATOM 621 CZ ARG B 9 -1.464 3.539 6.735 1.00 0.00 C ATOM 622 NH1 ARG B 9 -0.224 3.110 6.968 1.00 0.00 N ATOM 623 NH2 ARG B 9 -2.349 3.558 7.678 1.00 0.00 N ATOM 0 H ARG B 9 -4.175 1.467 2.000 1.00 0.00 H new ATOM 0 HA ARG B 9 -2.498 3.909 2.155 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -2.441 2.086 4.112 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -1.454 1.201 2.965 1.00 0.00 H new ATOM 0 HG2 ARG B 9 0.101 2.384 4.277 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -0.000 3.312 2.793 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -0.052 4.710 4.880 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -1.415 4.971 3.809 1.00 0.00 H new ATOM 0 HE ARG B 9 -2.848 4.082 5.384 1.00 0.00 H new ATOM 0 HH11 ARG B 9 0.462 3.099 6.213 1.00 0.00 H new ATOM 0 HH12 ARG B 9 0.039 2.793 7.901 1.00 0.00 H new ATOM 0 HH21 ARG B 9 -3.295 3.887 7.483 1.00 0.00 H new ATOM 0 HH22 ARG B 9 -2.101 3.244 8.616 1.00 0.00 H new ATOM 637 N CYS B 10 -0.983 3.122 0.258 1.00 0.00 N ATOM 638 CA CYS B 10 -0.339 2.773 -1.014 1.00 0.00 C ATOM 639 C CYS B 10 1.180 2.887 -0.935 1.00 0.00 C ATOM 640 O CYS B 10 1.729 3.989 -0.868 1.00 0.00 O ATOM 641 CB CYS B 10 -0.862 3.645 -2.162 1.00 0.00 C ATOM 642 SG CYS B 10 -2.674 3.631 -2.351 1.00 0.00 S ATOM 0 H CYS B 10 -0.614 3.962 0.704 1.00 0.00 H new ATOM 0 HA CYS B 10 -0.594 1.732 -1.215 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -0.533 4.672 -2.001 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -0.409 3.308 -3.094 1.00 0.00 H new ATOM 0 HG CYS B 10 -3.014 2.713 -3.207 1.00 0.00 H new ATOM 647 N PHE B 11 1.855 1.736 -0.968 1.00 0.00 N ATOM 648 CA PHE B 11 3.311 1.698 -0.926 1.00 0.00 C ATOM 649 C PHE B 11 3.876 1.185 -2.252 1.00 0.00 C ATOM 650 O PHE B 11 3.349 0.232 -2.832 1.00 0.00 O ATOM 651 CB PHE B 11 3.816 0.800 0.217 1.00 0.00 C ATOM 652 CG PHE B 11 3.603 -0.671 -0.023 1.00 0.00 C ATOM 653 CD1 PHE B 11 4.534 -1.408 -0.757 1.00 0.00 C ATOM 654 CD2 PHE B 11 2.482 -1.322 0.484 1.00 0.00 C ATOM 655 CE1 PHE B 11 4.346 -2.767 -0.978 1.00 0.00 C ATOM 656 CE2 PHE B 11 2.290 -2.681 0.263 1.00 0.00 C ATOM 657 CZ PHE B 11 3.223 -3.403 -0.468 1.00 0.00 C ATOM 0 H PHE B 11 1.412 0.819 -1.024 1.00 0.00 H new ATOM 0 HA PHE B 11 3.656 2.717 -0.752 1.00 0.00 H new ATOM 0 HB2 PHE B 11 4.880 0.983 0.367 1.00 0.00 H new ATOM 0 HB3 PHE B 11 3.310 1.084 1.140 1.00 0.00 H new ATOM 0 HD1 PHE B 11 5.409 -0.917 -1.157 1.00 0.00 H new ATOM 0 HD2 PHE B 11 1.754 -0.765 1.055 1.00 0.00 H new ATOM 0 HE1 PHE B 11 5.073 -3.328 -1.546 1.00 0.00 H new ATOM 0 HE2 PHE B 11 1.415 -3.175 0.660 1.00 0.00 H new ATOM 0 HZ PHE B 11 3.075 -4.459 -0.640 1.00 0.00 H new ATOM 667 N TYR B 12 4.970 1.789 -2.704 1.00 0.00 N ATOM 668 CA TYR B 12 5.628 1.355 -3.926 1.00 0.00 C ATOM 669 C TYR B 12 6.586 0.228 -3.582 1.00 0.00 C ATOM 670 O TYR B 12 7.277 0.300 -2.567 1.00 0.00 O ATOM 671 CB TYR B 12 6.386 2.509 -4.591 1.00 0.00 C ATOM 672 CG TYR B 12 5.493 3.264 -5.547 1.00 0.00 C ATOM 673 CD1 TYR B 12 5.349 2.860 -6.871 1.00 0.00 C ATOM 674 CD2 TYR B 12 4.750 4.371 -5.120 1.00 0.00 C ATOM 675 CE1 TYR B 12 4.517 3.524 -7.721 1.00 0.00 C ATOM 676 CE2 TYR B 12 3.916 5.049 -5.970 1.00 0.00 C ATOM 677 CZ TYR B 12 3.794 4.626 -7.282 1.00 0.00 C ATOM 678 OH TYR B 12 2.956 5.294 -8.146 1.00 0.00 O ATOM 0 H TYR B 12 5.418 2.580 -2.241 1.00 0.00 H new ATOM 0 HA TYR B 12 4.875 1.009 -4.634 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.764 3.189 -3.827 1.00 0.00 H new ATOM 0 HB3 TYR B 12 7.251 2.119 -5.127 1.00 0.00 H new ATOM 0 HD1 TYR B 12 5.905 2.007 -7.230 1.00 0.00 H new ATOM 0 HD2 TYR B 12 4.836 4.699 -4.095 1.00 0.00 H new ATOM 0 HE1 TYR B 12 4.419 3.191 -8.744 1.00 0.00 H new ATOM 0 HE2 TYR B 12 3.359 5.905 -5.619 1.00 0.00 H new ATOM 0 HH TYR B 12 2.799 4.743 -8.941 1.00 0.00 H new ATOM 688 N PHE B 13 6.634 -0.806 -4.411 1.00 0.00 N ATOM 689 CA PHE B 13 7.538 -1.925 -4.158 1.00 0.00 C ATOM 690 C PHE B 13 8.483 -2.092 -5.309 1.00 0.00 C ATOM 691 O PHE B 13 8.062 -2.356 -6.437 1.00 0.00 O ATOM 692 CB PHE B 13 6.785 -3.225 -3.953 1.00 0.00 C ATOM 693 CG PHE B 13 7.612 -4.262 -3.249 1.00 0.00 C ATOM 694 CD1 PHE B 13 7.698 -4.245 -1.869 1.00 0.00 C ATOM 695 CD2 PHE B 13 8.295 -5.260 -3.955 1.00 0.00 C ATOM 696 CE1 PHE B 13 8.430 -5.198 -1.192 1.00 0.00 C ATOM 697 CE2 PHE B 13 9.032 -6.218 -3.290 1.00 0.00 C ATOM 698 CZ PHE B 13 9.097 -6.196 -1.900 1.00 0.00 C ATOM 0 H PHE B 13 6.067 -0.896 -5.254 1.00 0.00 H new ATOM 0 HA PHE B 13 8.087 -1.695 -3.245 1.00 0.00 H new ATOM 0 HB2 PHE B 13 5.882 -3.031 -3.375 1.00 0.00 H new ATOM 0 HB3 PHE B 13 6.467 -3.614 -4.920 1.00 0.00 H new ATOM 0 HD1 PHE B 13 7.185 -3.474 -1.313 1.00 0.00 H new ATOM 0 HD2 PHE B 13 8.244 -5.280 -5.034 1.00 0.00 H new ATOM 0 HE1 PHE B 13 8.486 -5.171 -0.114 1.00 0.00 H new ATOM 0 HE2 PHE B 13 9.556 -6.982 -3.846 1.00 0.00 H new ATOM 0 HZ PHE B 13 9.662 -6.950 -1.372 1.00 0.00 H new ATOM 708 N ASN B 14 9.762 -1.965 -5.022 1.00 0.00 N ATOM 709 CA ASN B 14 10.749 -2.127 -6.037 1.00 0.00 C ATOM 710 C ASN B 14 11.277 -3.529 -5.951 1.00 0.00 C ATOM 711 O ASN B 14 12.305 -3.746 -5.337 1.00 0.00 O ATOM 712 CB ASN B 14 11.915 -1.140 -5.916 1.00 0.00 C ATOM 713 CG ASN B 14 12.349 -0.817 -4.505 1.00 0.00 C ATOM 714 OD1 ASN B 14 11.956 -1.481 -3.561 1.00 0.00 O ATOM 715 ND2 ASN B 14 13.197 0.204 -4.365 1.00 0.00 N ATOM 0 H ASN B 14 10.129 -1.751 -4.095 1.00 0.00 H new ATOM 0 HA ASN B 14 10.274 -1.927 -6.997 1.00 0.00 H new ATOM 0 HB2 ASN B 14 12.770 -1.546 -6.457 1.00 0.00 H new ATOM 0 HB3 ASN B 14 11.635 -0.211 -6.413 1.00 0.00 H new ATOM 0 HD21 ASN B 14 13.543 0.456 -3.439 1.00 0.00 H new ATOM 0 HD22 ASN B 14 13.499 0.732 -5.184 1.00 0.00 H new ATOM 722 N ARG B 15 10.558 -4.481 -6.531 1.00 0.00 N ATOM 723 CA ARG B 15 10.964 -5.876 -6.472 1.00 0.00 C ATOM 724 C ARG B 15 12.453 -6.068 -6.814 1.00 0.00 C ATOM 725 O ARG B 15 13.027 -7.101 -6.461 1.00 0.00 O ATOM 726 CB ARG B 15 10.038 -6.756 -7.317 1.00 0.00 C ATOM 727 CG ARG B 15 10.706 -7.980 -7.914 1.00 0.00 C ATOM 728 CD ARG B 15 9.687 -9.058 -8.258 1.00 0.00 C ATOM 729 NE ARG B 15 9.043 -9.605 -7.062 1.00 0.00 N ATOM 730 CZ ARG B 15 9.639 -10.434 -6.199 1.00 0.00 C ATOM 731 NH1 ARG B 15 10.891 -10.837 -6.401 1.00 0.00 N ATOM 732 NH2 ARG B 15 8.977 -10.864 -5.131 1.00 0.00 N ATOM 0 H ARG B 15 9.694 -4.312 -7.046 1.00 0.00 H new ATOM 0 HA ARG B 15 10.858 -6.206 -5.439 1.00 0.00 H new ATOM 0 HB2 ARG B 15 9.201 -7.080 -6.698 1.00 0.00 H new ATOM 0 HB3 ARG B 15 9.623 -6.154 -8.125 1.00 0.00 H new ATOM 0 HG2 ARG B 15 11.254 -7.695 -8.812 1.00 0.00 H new ATOM 0 HG3 ARG B 15 11.435 -8.379 -7.209 1.00 0.00 H new ATOM 0 HD2 ARG B 15 8.928 -8.641 -8.920 1.00 0.00 H new ATOM 0 HD3 ARG B 15 10.180 -9.862 -8.804 1.00 0.00 H new ATOM 0 HE ARG B 15 8.077 -9.336 -6.875 1.00 0.00 H new ATOM 0 HH11 ARG B 15 11.405 -10.513 -7.220 1.00 0.00 H new ATOM 0 HH12 ARG B 15 11.337 -11.470 -5.736 1.00 0.00 H new ATOM 0 HH21 ARG B 15 8.016 -10.562 -4.971 1.00 0.00 H new ATOM 0 HH22 ARG B 15 9.429 -11.497 -4.471 1.00 0.00 H new ATOM 746 N ILE B 16 13.113 -5.056 -7.417 1.00 0.00 N ATOM 747 CA ILE B 16 14.504 -5.134 -7.675 1.00 0.00 C ATOM 748 C ILE B 16 15.232 -5.152 -6.357 1.00 0.00 C ATOM 749 O ILE B 16 16.012 -6.054 -6.046 1.00 0.00 O ATOM 750 CB ILE B 16 14.947 -3.929 -8.441 1.00 0.00 C ATOM 751 CG1 ILE B 16 14.482 -4.017 -9.887 1.00 0.00 C ATOM 752 CG2 ILE B 16 16.432 -3.869 -8.319 1.00 0.00 C ATOM 753 CD1 ILE B 16 13.754 -5.287 -10.293 1.00 0.00 C ATOM 0 H ILE B 16 12.673 -4.188 -7.722 1.00 0.00 H new ATOM 0 HA ILE B 16 14.718 -6.033 -8.252 1.00 0.00 H new ATOM 0 HB ILE B 16 14.509 -3.013 -8.045 1.00 0.00 H new ATOM 0 HG12 ILE B 16 13.825 -3.170 -10.085 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.353 -3.903 -10.532 1.00 0.00 H new ATOM 0 HG21 ILE B 16 16.807 -3.003 -8.864 1.00 0.00 H new ATOM 0 HG22 ILE B 16 16.708 -3.784 -7.268 1.00 0.00 H new ATOM 0 HG23 ILE B 16 16.868 -4.777 -8.736 1.00 0.00 H new ATOM 0 HD11 ILE B 16 13.476 -5.226 -11.345 1.00 0.00 H new ATOM 0 HD12 ILE B 16 14.407 -6.146 -10.140 1.00 0.00 H new ATOM 0 HD13 ILE B 16 12.856 -5.401 -9.686 1.00 0.00 H new ATOM 765 N THR B 17 14.893 -4.146 -5.573 1.00 0.00 N ATOM 766 CA THR B 17 15.406 -3.984 -4.247 1.00 0.00 C ATOM 767 C THR B 17 14.395 -4.531 -3.270 1.00 0.00 C ATOM 768 O THR B 17 14.476 -4.283 -2.067 1.00 0.00 O ATOM 769 CB THR B 17 15.729 -2.520 -4.006 1.00 0.00 C ATOM 770 OG1 THR B 17 14.644 -1.838 -3.412 1.00 0.00 O ATOM 771 CG2 THR B 17 16.115 -1.848 -5.302 1.00 0.00 C ATOM 0 H THR B 17 14.242 -3.413 -5.854 1.00 0.00 H new ATOM 0 HA THR B 17 16.334 -4.539 -4.110 1.00 0.00 H new ATOM 0 HB THR B 17 16.570 -2.478 -3.314 1.00 0.00 H new ATOM 0 HG1 THR B 17 14.950 -0.973 -3.067 1.00 0.00 H new ATOM 0 HG21 THR B 17 16.344 -0.799 -5.114 1.00 0.00 H new ATOM 0 HG22 THR B 17 16.992 -2.341 -5.720 1.00 0.00 H new ATOM 0 HG23 THR B 17 15.288 -1.918 -6.009 1.00 0.00 H new ATOM 779 N GLY B 18 13.416 -5.247 -3.857 1.00 0.00 N ATOM 780 CA GLY B 18 12.289 -5.804 -3.144 1.00 0.00 C ATOM 781 C GLY B 18 11.965 -5.018 -1.905 1.00 0.00 C ATOM 782 O GLY B 18 11.592 -5.586 -0.877 1.00 0.00 O ATOM 0 H GLY B 18 13.402 -5.448 -4.857 1.00 0.00 H new ATOM 0 HA2 GLY B 18 11.418 -5.823 -3.800 1.00 0.00 H new ATOM 0 HA3 GLY B 18 12.506 -6.837 -2.872 1.00 0.00 H new ATOM 786 N LYS B 19 12.138 -3.697 -1.997 1.00 0.00 N ATOM 787 CA LYS B 19 11.879 -2.838 -0.864 1.00 0.00 C ATOM 788 C LYS B 19 10.616 -2.017 -1.077 1.00 0.00 C ATOM 789 O LYS B 19 10.044 -2.002 -2.166 1.00 0.00 O ATOM 790 CB LYS B 19 13.103 -1.982 -0.566 1.00 0.00 C ATOM 791 CG LYS B 19 13.069 -0.646 -1.241 1.00 0.00 C ATOM 792 CD LYS B 19 13.744 0.434 -0.411 1.00 0.00 C ATOM 793 CE LYS B 19 12.728 1.228 0.396 1.00 0.00 C ATOM 794 NZ LYS B 19 13.327 2.450 1.002 1.00 0.00 N ATOM 0 H LYS B 19 12.453 -3.214 -2.838 1.00 0.00 H new ATOM 0 HA LYS B 19 11.694 -3.452 0.017 1.00 0.00 H new ATOM 0 HB2 LYS B 19 13.182 -1.835 0.511 1.00 0.00 H new ATOM 0 HB3 LYS B 19 13.998 -2.518 -0.881 1.00 0.00 H new ATOM 0 HG2 LYS B 19 13.562 -0.718 -2.210 1.00 0.00 H new ATOM 0 HG3 LYS B 19 12.034 -0.363 -1.430 1.00 0.00 H new ATOM 0 HD2 LYS B 19 14.470 -0.022 0.262 1.00 0.00 H new ATOM 0 HD3 LYS B 19 14.297 1.107 -1.067 1.00 0.00 H new ATOM 0 HE2 LYS B 19 11.897 1.513 -0.249 1.00 0.00 H new ATOM 0 HE3 LYS B 19 12.318 0.596 1.184 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 12.904 2.616 1.938 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 14.354 2.319 1.104 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 13.142 3.269 0.388 1.00 0.00 H new ATOM 808 N ARG B 20 10.145 -1.390 -0.014 1.00 0.00 N ATOM 809 CA ARG B 20 8.913 -0.625 -0.092 1.00 0.00 C ATOM 810 C ARG B 20 9.043 0.826 0.331 1.00 0.00 C ATOM 811 O ARG B 20 9.797 1.179 1.239 1.00 0.00 O ATOM 812 CB ARG B 20 7.829 -1.307 0.736 1.00 0.00 C ATOM 813 CG ARG B 20 7.966 -1.101 2.240 1.00 0.00 C ATOM 814 CD ARG B 20 8.714 -2.252 2.897 1.00 0.00 C ATOM 815 NE ARG B 20 9.170 -1.913 4.245 1.00 0.00 N ATOM 816 CZ ARG B 20 8.418 -2.032 5.345 1.00 0.00 C ATOM 817 NH1 ARG B 20 7.166 -2.476 5.266 1.00 0.00 N ATOM 818 NH2 ARG B 20 8.923 -1.704 6.530 1.00 0.00 N ATOM 0 H ARG B 20 10.590 -1.394 0.904 1.00 0.00 H new ATOM 0 HA ARG B 20 8.644 -0.604 -1.148 1.00 0.00 H new ATOM 0 HB2 ARG B 20 6.856 -0.934 0.417 1.00 0.00 H new ATOM 0 HB3 ARG B 20 7.845 -2.376 0.525 1.00 0.00 H new ATOM 0 HG2 ARG B 20 8.493 -0.166 2.433 1.00 0.00 H new ATOM 0 HG3 ARG B 20 6.976 -1.007 2.687 1.00 0.00 H new ATOM 0 HD2 ARG B 20 8.065 -3.126 2.943 1.00 0.00 H new ATOM 0 HD3 ARG B 20 9.572 -2.524 2.282 1.00 0.00 H new ATOM 0 HE ARG B 20 10.122 -1.564 4.353 1.00 0.00 H new ATOM 0 HH11 ARG B 20 6.771 -2.729 4.360 1.00 0.00 H new ATOM 0 HH12 ARG B 20 6.601 -2.563 6.111 1.00 0.00 H new ATOM 0 HH21 ARG B 20 9.882 -1.363 6.599 1.00 0.00 H new ATOM 0 HH22 ARG B 20 8.352 -1.794 7.370 1.00 0.00 H new ATOM 832 N GLN B 21 8.255 1.647 -0.351 1.00 0.00 N ATOM 833 CA GLN B 21 8.182 3.069 -0.109 1.00 0.00 C ATOM 834 C GLN B 21 6.722 3.477 0.037 1.00 0.00 C ATOM 835 O GLN B 21 5.834 2.764 -0.415 1.00 0.00 O ATOM 836 CB GLN B 21 8.714 3.815 -1.307 1.00 0.00 C ATOM 837 CG GLN B 21 9.927 3.225 -1.951 1.00 0.00 C ATOM 838 CD GLN B 21 11.049 4.208 -2.146 1.00 0.00 C ATOM 839 OE1 GLN B 21 12.092 4.114 -1.499 1.00 0.00 O ATOM 840 NE2 GLN B 21 10.849 5.157 -3.041 1.00 0.00 N ATOM 0 H GLN B 21 7.640 1.330 -1.100 1.00 0.00 H new ATOM 0 HA GLN B 21 8.757 3.299 0.788 1.00 0.00 H new ATOM 0 HB2 GLN B 21 7.923 3.878 -2.054 1.00 0.00 H new ATOM 0 HB3 GLN B 21 8.947 4.836 -1.003 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.285 2.396 -1.340 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.647 2.810 -2.919 1.00 0.00 H new ATOM 0 HE21 GLN B 21 9.968 5.197 -3.554 1.00 0.00 H new ATOM 0 HE22 GLN B 21 11.575 5.851 -3.219 1.00 0.00 H new ATOM 849 N PHE B 22 6.481 4.659 0.572 1.00 0.00 N ATOM 850 CA PHE B 22 5.123 5.194 0.656 1.00 0.00 C ATOM 851 C PHE B 22 5.031 6.339 -0.358 1.00 0.00 C ATOM 852 O PHE B 22 4.379 7.361 -0.135 1.00 0.00 O ATOM 853 CB PHE B 22 4.834 5.696 2.065 1.00 0.00 C ATOM 854 CG PHE B 22 4.173 4.671 2.943 1.00 0.00 C ATOM 855 CD1 PHE B 22 4.451 3.315 2.782 1.00 0.00 C ATOM 856 CD2 PHE B 22 3.266 5.052 3.929 1.00 0.00 C ATOM 857 CE1 PHE B 22 3.842 2.368 3.581 1.00 0.00 C ATOM 858 CE2 PHE B 22 2.656 4.107 4.731 1.00 0.00 C ATOM 859 CZ PHE B 22 2.946 2.767 4.554 1.00 0.00 C ATOM 0 H PHE B 22 7.202 5.270 0.956 1.00 0.00 H new ATOM 0 HA PHE B 22 4.386 4.423 0.433 1.00 0.00 H new ATOM 0 HB2 PHE B 22 5.769 6.011 2.529 1.00 0.00 H new ATOM 0 HB3 PHE B 22 4.195 6.577 2.004 1.00 0.00 H new ATOM 0 HD1 PHE B 22 5.152 3.001 2.023 1.00 0.00 H new ATOM 0 HD2 PHE B 22 3.037 6.098 4.068 1.00 0.00 H new ATOM 0 HE1 PHE B 22 4.065 1.320 3.446 1.00 0.00 H new ATOM 0 HE2 PHE B 22 1.955 4.414 5.493 1.00 0.00 H new ATOM 0 HZ PHE B 22 2.469 2.027 5.180 1.00 0.00 H new ATOM 869 N GLU B 23 5.788 6.154 -1.439 1.00 0.00 N ATOM 870 CA GLU B 23 5.952 7.123 -2.503 1.00 0.00 C ATOM 871 C GLU B 23 6.181 6.506 -3.838 1.00 0.00 C ATOM 872 O GLU B 23 6.775 5.439 -3.941 1.00 0.00 O ATOM 873 CB GLU B 23 7.224 7.907 -2.209 1.00 0.00 C ATOM 874 CG GLU B 23 8.232 7.901 -3.364 1.00 0.00 C ATOM 875 CD GLU B 23 9.542 8.586 -3.020 1.00 0.00 C ATOM 876 OE1 GLU B 23 10.300 8.039 -2.191 1.00 0.00 O ATOM 877 OE2 GLU B 23 9.810 9.667 -3.585 1.00 0.00 O ATOM 0 H GLU B 23 6.317 5.296 -1.596 1.00 0.00 H new ATOM 0 HA GLU B 23 5.038 7.716 -2.535 1.00 0.00 H new ATOM 0 HB2 GLU B 23 6.959 8.938 -1.975 1.00 0.00 H new ATOM 0 HB3 GLU B 23 7.700 7.491 -1.321 1.00 0.00 H new ATOM 0 HG2 GLU B 23 8.434 6.870 -3.655 1.00 0.00 H new ATOM 0 HG3 GLU B 23 7.787 8.395 -4.228 1.00 0.00 H new ATOM 884 N ARG B 24 5.864 7.304 -4.848 1.00 0.00 N ATOM 885 CA ARG B 24 6.180 6.979 -6.203 1.00 0.00 C ATOM 886 C ARG B 24 7.608 7.458 -6.361 1.00 0.00 C ATOM 887 O ARG B 24 7.895 8.658 -6.353 1.00 0.00 O ATOM 888 CB ARG B 24 5.209 7.636 -7.152 1.00 0.00 C ATOM 889 CG ARG B 24 5.547 7.372 -8.581 1.00 0.00 C ATOM 890 CD ARG B 24 4.844 8.345 -9.505 1.00 0.00 C ATOM 891 NE ARG B 24 4.010 7.672 -10.497 1.00 0.00 N ATOM 892 CZ ARG B 24 2.717 7.381 -10.326 1.00 0.00 C ATOM 893 NH1 ARG B 24 2.090 7.705 -9.198 1.00 0.00 N ATOM 894 NH2 ARG B 24 2.047 6.765 -11.294 1.00 0.00 N ATOM 0 H ARG B 24 5.379 8.194 -4.735 1.00 0.00 H new ATOM 0 HA ARG B 24 6.095 5.918 -6.436 1.00 0.00 H new ATOM 0 HB2 ARG B 24 4.202 7.273 -6.946 1.00 0.00 H new ATOM 0 HB3 ARG B 24 5.203 8.712 -6.975 1.00 0.00 H new ATOM 0 HG2 ARG B 24 6.625 7.449 -8.721 1.00 0.00 H new ATOM 0 HG3 ARG B 24 5.264 6.352 -8.841 1.00 0.00 H new ATOM 0 HD2 ARG B 24 4.226 9.020 -8.914 1.00 0.00 H new ATOM 0 HD3 ARG B 24 5.587 8.958 -10.015 1.00 0.00 H new ATOM 0 HE ARG B 24 4.444 7.406 -11.381 1.00 0.00 H new ATOM 0 HH11 ARG B 24 2.597 8.181 -8.452 1.00 0.00 H new ATOM 0 HH12 ARG B 24 1.103 7.477 -9.080 1.00 0.00 H new ATOM 0 HH21 ARG B 24 2.520 6.516 -12.163 1.00 0.00 H new ATOM 0 HH22 ARG B 24 1.060 6.541 -11.168 1.00 0.00 H new ATOM 908 N PRO B 25 8.519 6.493 -6.407 1.00 0.00 N ATOM 909 CA PRO B 25 9.961 6.734 -6.451 1.00 0.00 C ATOM 910 C PRO B 25 10.405 7.746 -7.477 1.00 0.00 C ATOM 911 O PRO B 25 9.827 7.888 -8.557 1.00 0.00 O ATOM 912 CB PRO B 25 10.550 5.378 -6.693 1.00 0.00 C ATOM 913 CG PRO B 25 9.521 4.410 -6.231 1.00 0.00 C ATOM 914 CD PRO B 25 8.190 5.067 -6.374 1.00 0.00 C ATOM 0 HA PRO B 25 10.302 7.190 -5.522 1.00 0.00 H new ATOM 0 HB2 PRO B 25 10.780 5.233 -7.749 1.00 0.00 H new ATOM 0 HB3 PRO B 25 11.483 5.251 -6.143 1.00 0.00 H new ATOM 0 HG2 PRO B 25 9.562 3.495 -6.822 1.00 0.00 H new ATOM 0 HG3 PRO B 25 9.699 4.127 -5.194 1.00 0.00 H new ATOM 0 HD2 PRO B 25 7.681 4.751 -7.285 1.00 0.00 H new ATOM 0 HD3 PRO B 25 7.531 4.826 -5.540 1.00 0.00 H new ATOM 922 N SER B 26 11.454 8.447 -7.076 1.00 0.00 N ATOM 923 CA SER B 26 12.089 9.496 -7.856 1.00 0.00 C ATOM 924 C SER B 26 12.225 9.115 -9.281 1.00 0.00 C ATOM 925 O SER B 26 12.030 9.924 -10.191 1.00 0.00 O ATOM 926 CB SER B 26 13.453 9.774 -7.299 1.00 0.00 C ATOM 927 OG SER B 26 14.157 10.727 -8.079 1.00 0.00 O ATOM 0 H SER B 26 11.900 8.296 -6.171 1.00 0.00 H new ATOM 0 HA SER B 26 11.458 10.383 -7.796 1.00 0.00 H new ATOM 0 HB2 SER B 26 13.360 10.139 -6.276 1.00 0.00 H new ATOM 0 HB3 SER B 26 14.024 8.846 -7.256 1.00 0.00 H new ATOM 0 HG SER B 26 15.040 10.884 -7.685 1.00 0.00 H new ATOM 933 N ASP B 27 12.528 7.861 -9.439 1.00 0.00 N ATOM 934 CA ASP B 27 12.666 7.262 -10.735 1.00 0.00 C ATOM 935 C ASP B 27 13.951 7.688 -11.460 1.00 0.00 C ATOM 936 O ASP B 27 14.553 6.828 -12.138 1.00 0.00 O ATOM 937 CB ASP B 27 11.419 7.627 -11.497 1.00 0.00 C ATOM 938 CG ASP B 27 11.668 8.161 -12.897 1.00 0.00 C ATOM 939 OD1 ASP B 27 11.802 7.340 -13.830 1.00 0.00 O ATOM 940 OD2 ASP B 27 11.732 9.398 -13.060 1.00 0.00 O ATOM 941 OXT ASP B 27 14.342 8.871 -11.352 1.00 0.00 O ATOM 0 H ASP B 27 12.688 7.217 -8.664 1.00 0.00 H new ATOM 0 HA ASP B 27 12.767 6.180 -10.649 1.00 0.00 H new ATOM 0 HB2 ASP B 27 10.780 6.746 -11.566 1.00 0.00 H new ATOM 0 HB3 ASP B 27 10.868 8.377 -10.929 1.00 0.00 H new